1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide

C16H11F3N4O2S — CID 156517790

IUPAC1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+]([O-])c1
InChIInChI=1S/C16H11F3N4O2S/c17-16(18,19)11-2-1-3-12(5-11)21-15-22-13(8-26-15)9-4-10(14(20)24)7-23(25)6-9/h1-8H,(H2,20,24)(H,21,22)
InChIKeyOPJDZFLRNGFROK-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.30
Rot. Bonds4

About 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide

1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide (PubChem CID 156517790) has the molecular formula C16H11F3N4O2S and a molecular weight of 380.35 g/mol. Its IUPAC name is 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide
PubChem CID156517790
Molecular FormulaC16H11F3N4O2S
Molecular Weight380.35 g/mol
Exact Mass380.06
IUPAC Name1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+]([O-])c1
InChIInChI=1S/C16H11F3N4O2S/c17-16(18,19)11-2-1-3-12(5-11)21-15-22-13(8-26-15)9-4-10(14(20)24)7-23(25)6-9/h1-8H,(H2,20,24)(H,21,22)
InChIKeyOPJDZFLRNGFROK-UHFFFAOYSA-N
XLogP3.30
TPSA94.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 162457285
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
3-[[4-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-2-yl]amino]benzamide
CID 156506787
4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 2249396
carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156795672
4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;hydrobromide
CID 44789502
4-[3-(dimethylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156517729
4-(1H-inden-5-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 159049155
trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium
CID 156518224
N-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 42765523
3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
CID 142684609
iodomethane;4-(1-methylpyridin-1-ium-3-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodide
CID 161467452

Frequently Asked Questions

What is the IUPAC name of 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide (CID 156517790) is 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide is NC(=O)c1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c[n+]([O-])c1.
What is the InChIKey of 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide?
The InChIKey is OPJDZFLRNGFROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2S/c17-16(18,19)11-2-1-3-12(5-11)21-15-22-13(8-26-15)9-4-10(14(20)24)7-23(25)6-9/h1-8H,(H2,20,24)(H,21,22).
What are the key properties of 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide?
1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide has a molecular weight of 380.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 156517790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).